1-propan-2-ylbenzimidazole;3-propan-2-yl-1-benzofuran;3-propan-2-yl-1,2-benzothiazole;3-propan-2-yl-1-benzothiophene;3-propan-2-yl-1,2-benzoxazole;3-propan-2-yl-1,3-dihydroindol-2-one;3-propan-2-ylimidazo[1,2-a]pyridine;3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine

C82H94N10O3S2 — CID 158844623

IUPAC1-propan-2-ylbenzimidazole;3-propan-2-yl-1-benzofuran;3-propan-2-yl-1,2-benzothiazole;3-propan-2-yl-1-benzothiophene;3-propan-2-yl-1,2-benzoxazole;3-propan-2-yl-1,3-dihydroindol-2-one;3-propan-2-ylimidazo[1,2-a]pyridine;3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine
SMILESCC(C)C1C(=O)Nc2ccccc21.CC(C)c1cnc2ccccn12.CC(C)c1coc2ccccc12.CC(C)c1csc2ccccc12.CC(C)c1nnc2ccccn12.CC(C)c1noc2ccccc12.CC(C)c1nsc2ccccc12.CC(C)n1cnc2ccccc21
InChIInChI=1S/C11H13NO.C11H12O.C11H12S.2C10H12N2.C10H11NO.C10H11NS.C9H11N3/c1-7(2)10-8-5-3-4-6-9(8)12-11(10)13;2*1-8(2)10-7-12-11-6-4-3-5-9(10)11;1-8(2)9-7-11-10-5-3-4-6-12(9)10;1-8(2)12-7-11-9-5-3-4-6-10(9)12;2*1-7(2)10-8-5-3-4-6-9(8)12-11-10;1-7(2)9-11-10-8-5-3-4-6-12(8)9/h3-7,10H,1-2H3,(H,12,13);4*3-8H,1-2H3;3*3-7H,1-2H3
InChIKeyIYQYZQUEEUTNER-UHFFFAOYSA-N
MW1331.85 g/mol
LogP23.26
Rot. Bonds8

About 1-propan-2-ylbenzimidazole;3-propan-2-yl-1-benzofuran;3-propan-2-yl-1,2-benzothiazole;3-propan-2-yl-1-benzothiophene;3-propan-2-yl-1,2-benzoxazole;3-propan-2-yl-1,3-dihydroindol-2-one;3-propan-2-ylimidazo[1,2-a]pyridine;3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine

1-propan-2-ylbenzimidazole;3-propan-2-yl-1-benzofuran;3-propan-2-yl-1,2-benzothiazole;3-propan-2-yl-1-benzothiophene;3-propan-2-yl-1,2-benzoxazole;3-propan-2-yl-1,3-dihydroindol-2-one;3-propan-2-ylimidazo[1,2-a]pyridine;3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 158844623) has the molecular formula C82H94N10O3S2 and a molecular weight of 1331.85 g/mol. Its IUPAC name is 1-propan-2-ylbenzimidazole;3-propan-2-yl-1-benzofuran;3-propan-2-yl-1,2-benzothiazole;3-propan-2-yl-1-benzothiophene;3-propan-2-yl-1,2-benzoxazole;3-propan-2-yl-1,3-dihydroindol-2-one;3-propan-2-ylimidazo[1,2-a]pyridine;3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name1-propan-2-ylbenzimidazole;3-propan-2-yl-1-benzofuran;3-propan-2-yl-1,2-benzothiazole;3-propan-2-yl-1-benzothiophene;3-propan-2-yl-1,2-benzoxazole;3-propan-2-yl-1,3-dihydroindol-2-one;3-propan-2-ylimidazo[1,2-a]pyridine;3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID158844623
Molecular FormulaC82H94N10O3S2
Molecular Weight1331.85 g/mol
Exact Mass1330.70
IUPAC Name1-propan-2-ylbenzimidazole;3-propan-2-yl-1-benzofuran;3-propan-2-yl-1,2-benzothiazole;3-propan-2-yl-1-benzothiophene;3-propan-2-yl-1,2-benzoxazole;3-propan-2-yl-1,3-dihydroindol-2-one;3-propan-2-ylimidazo[1,2-a]pyridine;3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine
SMILESCC(C)C1C(=O)Nc2ccccc21.CC(C)c1cnc2ccccn12.CC(C)c1coc2ccccc12.CC(C)c1csc2ccccc12.CC(C)c1nnc2ccccn12.CC(C)c1noc2ccccc12.CC(C)c1nsc2ccccc12.CC(C)n1cnc2ccccc21
InChIInChI=1S/C11H13NO.C11H12O.C11H12S.2C10H12N2.C10H11NO.C10H11NS.C9H11N3/c1-7(2)10-8-5-3-4-6-9(8)12-11(10)13;2*1-8(2)10-7-12-11-6-4-3-5-9(10)11;1-8(2)9-7-11-10-5-3-4-6-12(9)10;1-8(2)12-7-11-9-5-3-4-6-10(9)12;2*1-7(2)10-8-5-3-4-6-9(8)12-11-10;1-7(2)9-11-10-8-5-3-4-6-12(8)9/h3-7,10H,1-2H3,(H,12,13);4*3-8H,1-2H3;3*3-7H,1-2H3
InChIKeyIYQYZQUEEUTNER-UHFFFAOYSA-N
XLogP23.26
TPSA146.47 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001331.85
LogP ≤ 523.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Analyze 1-propan-2-ylbenzimidazole;3-propan-2-yl-1-benzofuran;3-propan-2-yl-1,2-benzothiazole;3-propan-2-yl-1-benzothiophene;3-propan-2-yl-1,2-benzoxazole;3-propan-2-yl-1,3-dihydroindol-2-one;3-propan-2-ylimidazo[1,2-a]pyridine;3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine with MolForge

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Related Compounds

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CID 141136931
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CID 157085230
5-methyl-2H-benzotriazole;5-methyl-2,3-dihydro-1H-indole;6-methyl-2,3-dihydro-1H-indole;5-methyl-2,3-dihydroisoindol-1-one;2-methylfuro[3,2-c]pyridin-4-amine;3-methylfuro[3,2-c]pyridin-4-amine;3-methylimidazo[4,5-c]pyridin-4-amine;6-methyl-3H-imidazo[4,5-c]pyridine;5-methyl-1H-indazole;6-methyl-1H-indazole;5-methyl-1H-indole;6-methyl-1H-indole;5-methyl-3H-isoindol-1-amine;5-methyl-1H-pyrazolo[4,5-b]pyridine;5-methyl-1H-pyrazolo[5,4-b]pyridine;6-methyl-1H-pyrazolo[4,5-b]pyridine;5-methyl-1H-pyrazolo[5,4-c]pyridine;6-methyl-1H-pyrazolo[4,5-c]pyridine;5-methyl-1H-pyrrolo[2,3-b]pyridine;5-methyl-1H-pyrrolo[3,2-b]pyridine;6-methyl-1H-pyrrolo[3,2-b]pyridine;2-methyl-1H-pyrrolo[3,2-c]pyridin-4-amine;3-methyl-1H-pyrrolo[3,2-c]pyridin-4-amine;5-methyl-1H-pyrrolo[2,3-c]pyridine;6-methyl-1H-pyrrolo[3,2-c]pyridine;2-methylthieno[3,2-c]pyridin-4-amine;3-methylthieno[3,2-c]pyridin-4-amine
CID 157153973
1-propan-2-ylbenzimidazole;3-propan-2-yl-1H-benzimidazol-2-one;3-propan-2-yl-1-benzofuran;3-propan-2-yl-1-benzothiophene;1-propan-2-ylbenzotriazole;1-propan-2-ylindazole;3-propan-2-yl-2H-indazole;1-propan-2-ylpyrrolo[2,3-b]pyridine;1-propan-2-ylpyrrolo[3,2-b]pyridine;1-propan-2-ylpyrrolo[2,3-c]pyridine;1-propan-2-ylpyrrolo[3,2-c]pyridine
CID 157186752
1H-benzimidazole;1-benzofuran;1-benzothiophene;2H-benzotriazole;imidazo[1,2-a]pyridine;1H-imidazo[4,5-b]pyridine;3H-imidazo[4,5-c]pyridine;bis(1H-indazole);1H-indole;indolizine;2H-isoindole;7H-purine;1H-pyrazolo[4,5-b]pyridine;1H-pyrazolo[5,4-b]pyridine;1H-pyrazolo[4,5-c]pyridine;1H-pyrazolo[5,4-c]pyridine;1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[3,2-b]pyridine;1H-pyrrolo[2,3-c]pyridine;1H-pyrrolo[3,2-c]pyridine
CID 157189729
3aH-benzotriazole;1H-benzimidazole;1-benzofuran;1,2,3-benzothiadiazole;2,1,3-benzothiadiazole;1-benzothiophene;1,2-benzoxazole;1,3-benzoxazole;9H-carbazole;dibenzofuran;2,3-dihydro-1H-pyrrolo[1,2-a]indole;imidazo[1,2-a]pyridine;1H-indazole;bis(1H-indole);hexadecakis(2-methylpropane);quinoline
CID 157265570
1H-benzimidazole;1-benzofuran;1-benzothiophene;2H-benzotriazole;imidazo[1,2-a]pyridine;imidazo[1,5-a]pyridine;1H-imidazo[4,5-b]pyridine;3H-imidazo[4,5-c]pyridine;bis(1H-indazole);1H-indole;indolizine;2H-isoindole;7H-purine;pyrazolo[1,5-a]pyridine;1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[3,2-b]pyridine;5H-pyrrolo[3,4-b]pyridine;7H-pyrrolo[3,4-b]pyridine;1H-pyrrolo[2,3-c]pyridine;1H-pyrrolo[3,2-c]pyridine;1H-pyrrolo[3,4-c]pyridine;3H-pyrrolo[3,4-c]pyridine
CID 157300964
2-benzofuran;2H-chromene;cinnoline;furan;1H-imidazole;1H-indazole;1H-indole;3H-indole;indolizine;2H-isoindole;isoquinoline;1,8-naphthyridine;1,2-oxazole;phenoxathiine;phthalazine;7H-purine;2H-pyran;pyrazine;pyrazino[2,3-b]pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;2H-pyrrole;quinazoline;quinoline;4H-quinolizine;quinoxaline;thianthrene;1,2-thiazole;thiophene;9H-xanthene
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1-benzofuran;1,2,3-benzothiadiazole;1-benzothiophene;2,3-dihydro-1-benzothiophene 1,1-dioxide;1,2-dimethylbenzimidazole;1,3-dimethylindazole;ethane;2-methyl-1,3-benzothiazole;3-methyl-1,2-benzothiazole;1-methylbenzotriazole;1-methyl-2,3-dihydroindole;bis(1-methylindole);pentadecakis(2-methylpropane);1-methyl-2-propan-2-ylbenzimidazole;1-methyl-3-propan-2-ylindazole;2-methyl-1-propan-2-ylisoindole;1-methylpyrrolidine;oxolane;2-propan-2-yl-3a,7a-dihydro-3H-isoindol-1-one;2-propan-2-yl-1,3-benzothiazole;3-propan-2-yl-1,2-benzothiazole;2-propan-2-yl-1,3-benzoxazole;3-propan-2-yl-1,2-benzoxazole;thiolane
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Bis(1-benzofuran);bis(1-benzothiophene);2,3-di(propan-2-yl)-1-benzofuran;2,3-di(propan-2-yl)-1-benzothiophene;furan;1-methylimidazole;1-methylindole;(2-methylpropane);1-methylpyrazole;1-methylpyrrole;4-methyl-1,2,4-triazole;1,2,4-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;pyrazine;pyridine;pyrimidine;1,2,4-thiadiazole;1,3,4-thiadiazole;1,3-thiazole;thiophene
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1H-benzimidazole;1-benzofuran;1,3-benzothiazole;furan;1H-imidazole;1H-indazole;1H-pyrazole;pyridine;1,3-thiazole;1H-1,2,4-triazole;1H-[1,2,4]triazolo[4,3-a]pyridin-4-ium
CID 157399239

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-ylbenzimidazole;3-propan-2-yl-1-benzofuran;3-propan-2-yl-1,2-benzothiazole;3-propan-2-yl-1-benzothiophene;3-propan-2-yl-1,2-benzoxazole;3-propan-2-yl-1,3-dihydroindol-2-one;3-propan-2-ylimidazo[1,2-a]pyridine;3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 1-propan-2-ylbenzimidazole;3-propan-2-yl-1-benzofuran;3-propan-2-yl-1,2-benzothiazole;3-propan-2-yl-1-benzothiophene;3-propan-2-yl-1,2-benzoxazole;3-propan-2-yl-1,3-dihydroindol-2-one;3-propan-2-ylimidazo[1,2-a]pyridine;3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine (CID 158844623) is 1-propan-2-ylbenzimidazole;3-propan-2-yl-1-benzofuran;3-propan-2-yl-1,2-benzothiazole;3-propan-2-yl-1-benzothiophene;3-propan-2-yl-1,2-benzoxazole;3-propan-2-yl-1,3-dihydroindol-2-one;3-propan-2-ylimidazo[1,2-a]pyridine;3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for 1-propan-2-ylbenzimidazole;3-propan-2-yl-1-benzofuran;3-propan-2-yl-1,2-benzothiazole;3-propan-2-yl-1-benzothiophene;3-propan-2-yl-1,2-benzoxazole;3-propan-2-yl-1,3-dihydroindol-2-one;3-propan-2-ylimidazo[1,2-a]pyridine;3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 1-propan-2-ylbenzimidazole;3-propan-2-yl-1-benzofuran;3-propan-2-yl-1,2-benzothiazole;3-propan-2-yl-1-benzothiophene;3-propan-2-yl-1,2-benzoxazole;3-propan-2-yl-1,3-dihydroindol-2-one;3-propan-2-ylimidazo[1,2-a]pyridine;3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine is CC(C)C1C(=O)Nc2ccccc21.CC(C)c1cnc2ccccn12.CC(C)c1coc2ccccc12.CC(C)c1csc2ccccc12.CC(C)c1nnc2ccccn12.CC(C)c1noc2ccccc12.CC(C)c1nsc2ccccc12.CC(C)n1cnc2ccccc21.
What is the InChIKey of 1-propan-2-ylbenzimidazole;3-propan-2-yl-1-benzofuran;3-propan-2-yl-1,2-benzothiazole;3-propan-2-yl-1-benzothiophene;3-propan-2-yl-1,2-benzoxazole;3-propan-2-yl-1,3-dihydroindol-2-one;3-propan-2-ylimidazo[1,2-a]pyridine;3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is IYQYZQUEEUTNER-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO.C11H12O.C11H12S.2C10H12N2.C10H11NO.C10H11NS.C9H11N3/c1-7(2)10-8-5-3-4-6-9(8)12-11(10)13;2*1-8(2)10-7-12-11-6-4-3-5-9(10)11;1-8(2)9-7-11-10-5-3-4-6-12(9)10;1-8(2)12-7-11-9-5-3-4-6-10(9)12;2*1-7(2)10-8-5-3-4-6-9(8)12-11-10;1-7(2)9-11-10-8-5-3-4-6-12(8)9/h3-7,10H,1-2H3,(H,12,13);4*3-8H,1-2H3;3*3-7H,1-2H3.
What are the key properties of 1-propan-2-ylbenzimidazole;3-propan-2-yl-1-benzofuran;3-propan-2-yl-1,2-benzothiazole;3-propan-2-yl-1-benzothiophene;3-propan-2-yl-1,2-benzoxazole;3-propan-2-yl-1,3-dihydroindol-2-one;3-propan-2-ylimidazo[1,2-a]pyridine;3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine?
1-propan-2-ylbenzimidazole;3-propan-2-yl-1-benzofuran;3-propan-2-yl-1,2-benzothiazole;3-propan-2-yl-1-benzothiophene;3-propan-2-yl-1,2-benzoxazole;3-propan-2-yl-1,3-dihydroindol-2-one;3-propan-2-ylimidazo[1,2-a]pyridine;3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 1331.85 g/mol, XLogP of 23.26, 8 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-ylbenzimidazole;3-propan-2-yl-1-benzofuran;3-propan-2-yl-1,2-benzothiazole;3-propan-2-yl-1-benzothiophene;3-propan-2-yl-1,2-benzoxazole;3-propan-2-yl-1,3-dihydroindol-2-one;3-propan-2-ylimidazo[1,2-a]pyridine;3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 158844623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).